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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2025 | pyridate_CONF322_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32249476; Eh | |||
 | 18-Mar-2025 | pyridate_CONF323_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32095530; Eh | |||
 | 18-Mar-2025 | pyridate_CONF376_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32221132; Eh | |||
 | 18-Mar-2025 | pyridate_CONF371_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32177317; Eh | |||
 | 18-Mar-2025 | pyridate_CONF344_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32215337; Eh | |||
 | 18-Mar-2025 | pyridate_CONF375_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32002870; Eh | |||
 | 18-Mar-2025 | pyridate_CONF377_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32095825; Eh | |||
 | 18-Mar-2025 | pyridate_CONF388_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32152200; Eh | |||
 | 18-Mar-2025 | pyridate_CONF37_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32328702; Eh | |||
 | 18-Mar-2025 | pyridate_CONF34_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32336816; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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